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<li><a class="reference internal" href="#">pymatgen.ext namespace</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.ext.cod">pymatgen.ext.cod module</a><ul>
<li><a class="reference internal" href="#pymatgen.ext.cod.COD"><code class="docutils literal notranslate"><span class="pre">COD</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.ext.cod.COD.get_cod_ids"><code class="docutils literal notranslate"><span class="pre">COD.get_cod_ids()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.cod.COD.get_structure_by_formula"><code class="docutils literal notranslate"><span class="pre">COD.get_structure_by_formula()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.cod.COD.get_structure_by_id"><code class="docutils literal notranslate"><span class="pre">COD.get_structure_by_id()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.ext.matproj">pymatgen.ext.matproj module</a><ul>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRestError"><code class="docutils literal notranslate"><span class="pre">MPRestError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester"><code class="docutils literal notranslate"><span class="pre">MPRester</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester.MATERIALS_DOCS"><code class="docutils literal notranslate"><span class="pre">MPRester.MATERIALS_DOCS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester.get_doc"><code class="docutils literal notranslate"><span class="pre">MPRester.get_doc()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester.get_entries"><code class="docutils literal notranslate"><span class="pre">MPRester.get_entries()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester.get_entries_in_chemsys"><code class="docutils literal notranslate"><span class="pre">MPRester.get_entries_in_chemsys()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester.get_entry_by_material_id"><code class="docutils literal notranslate"><span class="pre">MPRester.get_entry_by_material_id()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester.get_initial_structures_by_material_id"><code class="docutils literal notranslate"><span class="pre">MPRester.get_initial_structures_by_material_id()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester.get_material_ids"><code class="docutils literal notranslate"><span class="pre">MPRester.get_material_ids()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester.get_materials_ids"><code class="docutils literal notranslate"><span class="pre">MPRester.get_materials_ids()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester.get_phonon_bandstructure_by_material_id"><code class="docutils literal notranslate"><span class="pre">MPRester.get_phonon_bandstructure_by_material_id()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester.get_phonon_dos_by_material_id"><code class="docutils literal notranslate"><span class="pre">MPRester.get_phonon_dos_by_material_id()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester.get_structure_by_material_id"><code class="docutils literal notranslate"><span class="pre">MPRester.get_structure_by_material_id()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester.get_structures"><code class="docutils literal notranslate"><span class="pre">MPRester.get_structures()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester.get_summary"><code class="docutils literal notranslate"><span class="pre">MPRester.get_summary()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester.get_summary_by_material_id"><code class="docutils literal notranslate"><span class="pre">MPRester.get_summary_by_material_id()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester.request"><code class="docutils literal notranslate"><span class="pre">MPRester.request()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester.search"><code class="docutils literal notranslate"><span class="pre">MPRester.search()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.matproj.MPRester.summary_search"><code class="docutils literal notranslate"><span class="pre">MPRester.summary_search()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.ext.optimade">pymatgen.ext.optimade module</a><ul>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester"><code class="docutils literal notranslate"><span class="pre">OptimadeRester</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester.aliases"><code class="docutils literal notranslate"><span class="pre">OptimadeRester.aliases</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester.describe"><code class="docutils literal notranslate"><span class="pre">OptimadeRester.describe()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester.get_snls"><code class="docutils literal notranslate"><span class="pre">OptimadeRester.get_snls()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester.get_snls_with_filter"><code class="docutils literal notranslate"><span class="pre">OptimadeRester.get_snls_with_filter()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester.get_structures"><code class="docutils literal notranslate"><span class="pre">OptimadeRester.get_structures()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester.get_structures_with_filter"><code class="docutils literal notranslate"><span class="pre">OptimadeRester.get_structures_with_filter()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester.mandatory_response_fields"><code class="docutils literal notranslate"><span class="pre">OptimadeRester.mandatory_response_fields</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.OptimadeRester.refresh_aliases"><code class="docutils literal notranslate"><span class="pre">OptimadeRester.refresh_aliases()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.Provider"><code class="docutils literal notranslate"><span class="pre">Provider</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.ext.optimade.Provider.base_url"><code class="docutils literal notranslate"><span class="pre">Provider.base_url</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.Provider.description"><code class="docutils literal notranslate"><span class="pre">Provider.description</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.Provider.homepage"><code class="docutils literal notranslate"><span class="pre">Provider.homepage</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.Provider.name"><code class="docutils literal notranslate"><span class="pre">Provider.name</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.ext.optimade.Provider.prefix"><code class="docutils literal notranslate"><span class="pre">Provider.prefix</span></code></a></li>
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  <section id="module-pymatgen.ext">
<span id="pymatgen-ext-namespace"></span><h1>pymatgen.ext namespace<a class="headerlink" href="#module-pymatgen.ext" title="Link to this heading"></a></h1>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.ext.cod">
<span id="pymatgen-ext-cod-module"></span><h2>pymatgen.ext.cod module<a class="headerlink" href="#module-pymatgen.ext.cod" title="Link to this heading"></a></h2>
<p>This module provides classes to interface with the Crystallography Open
Database. If you use data from the COD, please cite the following works (as
stipulated by the COD developers).</p>
<blockquote>
<div><p>Merkys, A., Vaitkus, A., Butkus, J., Okulič-Kazarinas, M., Kairys, V. &amp;
Gražulis, S. (2016) “COD::CIF::Parser: an error-correcting CIF parser for
the Perl language”. Journal of Applied Crystallography 49.</p>
<p>Gražulis, S., Merkys, A., Vaitkus, A. &amp; Okulič-Kazarinas, M. (2015)
“Computing stoichiometric molecular composition from crystal structures”.
Journal of Applied Crystallography 48, 85-91.</p>
<p>Gražulis, S., Daškevič, A., Merkys, A., Chateigner, D., Lutterotti, L.,
Quirós, M., Serebryanaya, N. R., Moeck, P., Downs, R. T. &amp; LeBail, A.
(2012) “Crystallography Open Database (COD): an open-access collection of
crystal structures and platform for world-wide collaboration”. Nucleic
Acids Research 40, D420-D427.</p>
<p>Grazulis, S., Chateigner, D., Downs, R. T., Yokochi, A. T., Quiros, M.,
Lutterotti, L., Manakova, E., Butkus, J., Moeck, P. &amp; Le Bail, A. (2009)
“Crystallography Open Database - an open-access collection of crystal
structures”. J. Appl. Cryst. 42, 726-729.</p>
<p>Downs, R. T. &amp; Hall-Wallace, M. (2003) “The American Mineralogist Crystal
Structure Database”. American Mineralogist 88, 247-250.</p>
</div></blockquote>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.ext.cod.COD">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">COD</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">60</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/cod.py#L42-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>An interface to the Crystallography Open Database.</p>
<dl class="simple">
<dt>Reference:</dt><dd><p><a class="reference external" href="https://wiki.crystallography.net/RESTful_API/">https://wiki.crystallography.net/RESTful_API/</a></p>
</dd>
</dl>
<p>Initialize the COD class.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>timeout</strong> (<em>int</em>) – request timeout in seconds.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.cod.COD.get_cod_ids">
<span class="sig-name descname"><span class="pre">get_cod_ids</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/cod.py#L59-L76"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_cod_ids" title="Link to this definition"></a></dt>
<dd><p>Query the COD for all COD IDs associated with a formula.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>formula</strong> (<em>str</em>) – The formula to request</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.cod.COD.get_structure_by_formula">
<span class="sig-name descname"><span class="pre">get_structure_by_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'structure'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cod_id'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sg'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/cod.py#L99-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_formula" title="Link to this definition"></a></dt>
<dd><p>Query the COD for structures by formula.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>formula</strong> (<em>str</em>) – Chemical formula.</p></li>
<li><p><strong>kwargs</strong> – All kwargs supported by Structure.from_str.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>{“structure”: Structure, “cod_id”: int, “sg”: “P n m a”}</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>A list of dict of</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.cod.COD.get_structure_by_id">
<span class="sig-name descname"><span class="pre">get_structure_by_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cod_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/cod.py#L78-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_id" title="Link to this definition"></a></dt>
<dd><p>Query the COD for a structure by ID.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>cod_id</strong> (<em>int</em>) – COD ID.</p></li>
<li><p><strong>timeout</strong> (<em>int</em>) – DEPRECATED. request timeout in seconds.</p></li>
<li><p><strong>kwargs</strong> – kwargs passed to Structure.from_str.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A Structure.</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

</section>
<section id="module-pymatgen.ext.matproj">
<span id="pymatgen-ext-matproj-module"></span><h2>pymatgen.ext.matproj module<a class="headerlink" href="#module-pymatgen.ext.matproj" title="Link to this heading"></a></h2>
<p>This module provides classes to interface with the Materials Project REST
API v2 to enable the creation of data structures and pymatgen objects using
Materials Project data.</p>
<p>To make use of the Materials API, you need to be a registered user of the
Materials Project, and obtain an API key by going to your dashboard at
<a class="reference external" href="https://materialsproject.org/dashboard">https://materialsproject.org/dashboard</a>.</p>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRestError">
<em class="property"><span class="k"><span class="pre">exception</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRestError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L554-L555"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRestError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>Exception class for legacy MPRestAdaptor. Raised when query is malformed.</p>
</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRester</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">api_key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_user_agent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L51-L551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Pymatgen’s implementation of MPRester. Unlike mp-api, this implementation mirrors the exact MP-API end points
without modification. You just need to refer to <a class="reference external" href="https://api.materialsproject.org/docs">https://api.materialsproject.org/docs</a> and use the field names
exactly. No need to deal with strange renames of various fields. Featurity parity is close to 100% with mp-api.</p>
<p>Furthermore, we support both the mp-api as well as a simplified syntax. E.g., to query for a summary, you can use
mpr.summary.search(material_ids=”mp-1234”) or mpr.materials.summary.search(material_ids=”mp-1234”).</p>
<p>If you are a power user that requires some esoteric feature not covered, feel free to install the mp-api package.
All issues regarding that implementation should be directed to the maintainers of that repository and not
pymatgen. We will support only issues pertaining to our implementation only.</p>
<p>Attributes:
:ivar api_key: API key for authenticating requests to the Materials Project API.
:type api_key: str
:ivar preamble: Base endpoint URL for the Materials Project API.
:type preamble: str
:ivar session: HTTP session object for managing API requests.
:type session: requests.Session
:ivar materials: Placeholder object for dynamically adding endpoints related to materials.
:type materials: Any</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>api_key</strong> (<em>str</em>) – A String API key for accessing the MaterialsProject
REST interface. Please obtain your API key at
<a class="reference external" href="https://www.materialsproject.org/dashboard">https://www.materialsproject.org/dashboard</a>. If this is None,
the code will check if there is a “PMG_MAPI_KEY” setting.
If so, it will use that environment variable. This makes
easier for heavy users to simply add this environment variable to
their setups and MPRester can then be called without any arguments.</p></li>
<li><p><strong>include_user_agent</strong> (<em>bool</em>) – If True, will include a user agent with the
HTTP request including information on pymatgen and system version
making the API request. This helps MP support pymatgen users, and
is similar to what most web browsers send with each page request.
Set to False to disable the user agent.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester.MATERIALS_DOCS">
<span class="sig-name descname"><span class="pre">MATERIALS_DOCS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('summary',</span> <span class="pre">'core',</span> <span class="pre">'elasticity',</span> <span class="pre">'phonon',</span> <span class="pre">'eos',</span> <span class="pre">'similarity',</span> <span class="pre">'xas',</span> <span class="pre">'grain_boundaries',</span> <span class="pre">'electronic_structure',</span> <span class="pre">'tasks',</span> <span class="pre">'substrates',</span> <span class="pre">'surface_properties',</span> <span class="pre">'robocrys',</span> <span class="pre">'synthesis',</span> <span class="pre">'magnetism',</span> <span class="pre">'insertion_electrodes',</span> <span class="pre">'conversion_electrodes',</span> <span class="pre">'oxidation_states',</span> <span class="pre">'provenance',</span> <span class="pre">'alloys',</span> <span class="pre">'absorption',</span> <span class="pre">'chemenv',</span> <span class="pre">'bonds',</span> <span class="pre">'piezoelectric',</span> <span class="pre">'dielectric')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/ext/matproj.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester.MATERIALS_DOCS" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester.get_doc">
<span class="sig-name descname"><span class="pre">get_doc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fields</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L260-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester.get_doc" title="Link to this definition"></a></dt>
<dd><p>Get  a data corresponding to a material_id.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>material_id</strong> (<em>str</em>) – Materials Project ID (e.g. mp-1234).</p></li>
<li><p><strong>fields</strong> (<em>list</em>) – Fields to query for. If None (the default), all fields are returned.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Dict</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester.get_entries">
<span class="sig-name descname"><span class="pre">get_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">criteria</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="keyword-only-separator o"><abbr title="Keyword-only parameters separator (PEP 3102)"><span class="pre">*</span></abbr></span></em>, <em class="sig-param"><span class="n"><span class="pre">compatible_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">property_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summary_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L347-L440"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester.get_entries" title="Link to this definition"></a></dt>
<dd><p>Get a list of ComputedEntries or ComputedStructureEntries corresponding
to a chemical system, formula, or materials_id or full criteria.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>criteria</strong> – Chemsys, formula, or mp-id.</p></li>
<li><p><strong>compatible_only</strong> (<em>bool</em>) – Whether to return only “compatible”
entries. Compatible entries are entries that have been
processed using the MaterialsProject2020Compatibility class,
which performs adjustments to allow mixing of GGA and GGA+U
calculations for more accurate phase diagrams and reaction
energies.</p></li>
<li><p><strong>property_data</strong> (<em>list</em>) – Specify additional properties to include in entry.data from /materials/thermo
endpoint of the API.</p></li>
<li><p><strong>summary_data</strong> (<em>list</em>) – Specify additional properties to include in entry.data from /materials/summary
endpoint of the API. Note that unlike property_data, summary_data refers to the “best” calculation done
by MP. There are no guarantees that the summary_data will be consistent with the entry or property
data since the data can come from say a r2SCAN calculation but the entry is from a GGA calculation.
The data will be reported in the entry.data[“summary”] dictionary.</p></li>
<li><p><strong>**kwargs</strong> – Used to catch deprecated kwargs.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of ComputedStructureEntry objects.</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester.get_entries_in_chemsys">
<span class="sig-name descname"><span class="pre">get_entries_in_chemsys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L456-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester.get_entries_in_chemsys" title="Link to this definition"></a></dt>
<dd><p>Helper method to get a list of ComputedEntries in a chemical system. For example, elements = [“Li”, “Fe”, “O”]
will return a list of all entries in the Li-Fe-O chemical system, i.e., all LixOy, FexOy, LixFey, LixFeyOz,
Li, Fe and O phases. Extremely useful for creating phase diagrams of entire chemical systems.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>elements</strong> (<em>str</em><em> | </em><em>list</em><em>[</em><em>str</em><em>]</em>) – Chemical system string comprising element
symbols separated by dashes, e.g. “Li-Fe-O” or List of element
symbols, e.g. [“Li”, “Fe”, “O”].</p></li>
<li><p><strong>*args</strong> – Pass-through to get_entries.</p></li>
<li><p><strong>**kwargs</strong> – Pass-through to get_entries.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of ComputedEntries.</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester.get_entry_by_material_id">
<span class="sig-name descname"><span class="pre">get_entry_by_material_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L442-L454"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester.get_entry_by_material_id" title="Link to this definition"></a></dt>
<dd><p>Get  a ComputedEntry corresponding to a material_id.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>material_id</strong> (<em>str</em>) – Materials Project material_id (a string,
e.g. mp-1234).</p></li>
<li><p><strong>*args</strong> – Pass-through to get_entries.</p></li>
<li><p><strong>**kwargs</strong> – Pass-through to get_entries.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ComputedStructureEntry object.</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester.get_initial_structures_by_material_id">
<span class="sig-name descname"><span class="pre">get_initial_structures_by_material_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conventional_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L326-L345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester.get_initial_structures_by_material_id" title="Link to this definition"></a></dt>
<dd><p>Get  a Structure corresponding to a material_id.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>material_id</strong> (<em>str</em>) – Materials Project ID (e.g. mp-1234).</p></li>
<li><p><strong>final</strong> (<em>bool</em>) – Whether to get the final structure, or the initial
(pre-relaxation) structures. Defaults to True.</p></li>
<li><p><strong>conventional_unit_cell</strong> (<em>bool</em>) – Whether to get the standard conventional unit cell</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Structure object.</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester.get_material_ids">
<span class="sig-name descname"><span class="pre">get_material_ids</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L275-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester.get_material_ids" title="Link to this definition"></a></dt>
<dd><p>Get  all materials ids for a formula.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>formula</strong> (<em>str</em>) – A formula (e.g., Fe2O3).</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>all materials ids.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester.get_materials_ids">
<span class="sig-name descname"><span class="pre">get_materials_ids</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L275-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester.get_materials_ids" title="Link to this definition"></a></dt>
<dd><p>Get  all materials ids for a formula.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>formula</strong> (<em>str</em>) – A formula (e.g., Fe2O3).</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>all materials ids.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester.get_phonon_bandstructure_by_material_id">
<span class="sig-name descname"><span class="pre">get_phonon_bandstructure_by_material_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L508-L534"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester.get_phonon_bandstructure_by_material_id" title="Link to this definition"></a></dt>
<dd><p>Get phonon bandstructure by material_id.</p>
<p>Note that this method borrows constructor methods built into
in the emmet-core model for this data. Calling the <cite>to_pmg</cite>
method of the emmet-core data model handles this.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>material_id</strong> (<em>str</em>) – Materials Project material_id</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A phonon band structure.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine">PhononBandStructureSymmLine</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester.get_phonon_dos_by_material_id">
<span class="sig-name descname"><span class="pre">get_phonon_dos_by_material_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.dos.CompletePhononDos" title="pymatgen.phonon.dos.CompletePhononDos"><span class="pre">CompletePhononDos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L536-L551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester.get_phonon_dos_by_material_id" title="Link to this definition"></a></dt>
<dd><p>Get phonon density of states by material_id.</p>
<p>Note that this method borrows constructor methods built into
in the emmet-core model for this data. Calling the <cite>to_pmg</cite>
method of the emmet-core data model handles this.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>material_id</strong> (<em>str</em>) – Materials Project material_id</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A phonon DOS object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.dos.CompletePhononDos" title="pymatgen.phonon.dos.CompletePhononDos">CompletePhononDos</a></p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester.get_structure_by_material_id">
<span class="sig-name descname"><span class="pre">get_structure_by_material_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conventional_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L307-L324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester.get_structure_by_material_id" title="Link to this definition"></a></dt>
<dd><p>Get  a Structure corresponding to a material_id.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>material_id</strong> (<em>str</em>) – Materials Project ID (e.g. mp-1234).</p></li>
<li><p><strong>final</strong> (<em>bool</em>) – Whether to get the final structure, or the initial
(pre-relaxation) structures. Defaults to True.</p></li>
<li><p><strong>conventional_unit_cell</strong> (<em>bool</em>) – Whether to get the standard conventional unit cell</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Structure object.</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester.get_structures">
<span class="sig-name descname"><span class="pre">get_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemsys_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">final</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L289-L305"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester.get_structures" title="Link to this definition"></a></dt>
<dd><p>Get a list of Structures corresponding to a chemical system or formula.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>chemsys_formula</strong> (<em>str</em>) – A chemical system, list of chemical systems
(e.g., Li-Fe-O, Si-<em>), or single formula (e.g., Fe2O3, Si</em>).</p></li>
<li><p><strong>final</strong> (<em>bool</em>) – Whether to get the final structure, or the list of initial
(pre-relaxation) structures. Defaults to True.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of Structure objects. ([Structure])</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester.get_summary">
<span class="sig-name descname"><span class="pre">get_summary</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">criteria</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fields</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L247-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester.get_summary" title="Link to this definition"></a></dt>
<dd><p>Get  a data corresponding to a criteria.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>criteria</strong> (<em>dict</em>) – Materials Project ID (e.g. mp-1234), e.g. {“formula”: “Fe2O3,FeO”}</p></li>
<li><p><strong>fields</strong> (<em>list</em>) – Fields to query for. If None (the default), all fields are returned.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of dict of summary docs.</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester.get_summary_by_material_id">
<span class="sig-name descname"><span class="pre">get_summary_by_material_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fields</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L260-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester.get_summary_by_material_id" title="Link to this definition"></a></dt>
<dd><p>Get  a data corresponding to a material_id.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>material_id</strong> (<em>str</em>) – Materials Project ID (e.g. mp-1234).</p></li>
<li><p><strong>fields</strong> (<em>list</em>) – Fields to query for. If None (the default), all fields are returned.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Dict</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester.request">
<span class="sig-name descname"><span class="pre">request</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sub_url</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">payload</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'GET'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mp_decode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L166-L192"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester.request" title="Link to this definition"></a></dt>
<dd><p>Helper method to make the requests and perform decoding based on MSONable protocol.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester.search">
<span class="sig-name descname"><span class="pre">search</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doc</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L194-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester.search" title="Link to this definition"></a></dt>
<dd><p>Queries a Materials PI end point doc. A notable difference with the mp-api’s implementation is that this uses
the web API to do searches. So the keywords follow the actual API spec, which is as it should be. For
instance, number of sites is <cite>nsites</cite> and number of elements is <cite>nelements</cite>. The mp-api package has this
weird renaming that maps <cite>num_elements</cite> to <cite>nelements</cite> and <cite>num_sites</cite> to  <cite>nsites</cite>.</p>
<p>Parameters:
- <a href="#id1"><span class="problematic" id="id2">**</span></a>kwargs: keyword arguments for filtering materials. Fields that do not start with underscores are
filters, while those that start with underscores are fields to retrieve. Possible filters include:</p>
<blockquote>
<div><ul class="simple">
<li><p>_fields (optional): list of fields to retrieve for each material</p></li>
<li><p>Other parameters: filter criteria, where each parameter key corresponds to the field to filter and the
parameter value corresponds to the filter value</p></li>
</ul>
</div></blockquote>
<p>Returns:
- list of dictionaries, each dictionary representing a material retrieved based on the filtering criteria</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester.summary_search">
<span class="sig-name descname"><span class="pre">summary_search</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/matproj.py#L226-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester.summary_search" title="Link to this definition"></a></dt>
<dd><p>Mirrors mp-api’s mpr.materials.summary.search functionality. Searches for materials based on the specified
criteria. A notable difference with the mp-api’s implementation is that this uses the web API to do searches.
So the keywords follow the actual API spec, which is as it should be. For instance, number of sites is <cite>nsites</cite>
and number of elements is <cite>nelements</cite>. The mp-api package has this weird renaming that maps <cite>num_elements</cite> to
<cite>nelements</cite> and <cite>num_sites</cite> to  <cite>nsites</cite>.</p>
<p>Parameters:
- <a href="#id3"><span class="problematic" id="id4">**</span></a>kwargs: keyword arguments for filtering materials. Fields that do not start with underscores are
filters, while those that start with underscores are fields to retrieve. Possible filters include:</p>
<blockquote>
<div><ul class="simple">
<li><p>_fields (optional): list of fields to retrieve for each material</p></li>
<li><p>Other parameters: filter criteria, where each parameter key corresponds to the field to filter and the
parameter value corresponds to the filter value</p></li>
</ul>
</div></blockquote>
<p>Returns:
- list of dictionaries, each dictionary representing a material retrieved based on the filtering criteria</p>
</dd></dl>

</dd></dl>

</section>
<section id="module-pymatgen.ext.optimade">
<span id="pymatgen-ext-optimade-module"></span><h2>pymatgen.ext.optimade module<a class="headerlink" href="#module-pymatgen.ext.optimade" title="Link to this heading"></a></h2>
<p>Optimade support.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OptimadeRester</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">aliases_or_resource_urls</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refresh_aliases</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/optimade.py#L40-L622"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Call OPTIMADE-compliant APIs, see <a class="reference external" href="https://optimade.org">https://optimade.org</a> and [1].</p>
<p>This class is ready to use but considered in-development and subject to change.</p>
<p>Please also consider using the client in “OPTIMADE Python tools”:</p>
<p><a class="reference external" href="https://www.optimade.org/optimade-python-tools/latest/getting_started/client/">https://www.optimade.org/optimade-python-tools/latest/getting_started/client/</a></p>
<p>The “OPTIMADE Python tools” client is less integrated with pymatgen, but
more actively developed for the latest OPTIMADE features.</p>
<dl class="simple">
<dt>[1] Andersen, C.W., <em>et al</em>.</dt><dd><p>OPTIMADE, an API for exchanging materials data.
Sci Data 8, 217 (2021). <a class="reference external" href="https://doi.org/10.1038/s41597-021-00974-z">https://doi.org/10.1038/s41597-021-00974-z</a></p>
</dd>
</dl>
<p>OPTIMADE is an effort to provide a standardized interface to retrieve information
from many different materials science databases.</p>
<p>This is a client to retrieve structures from OPTIMADE v1 compliant endpoints. It
does not yet support all features of the OPTIMADE v1 specification but is intended
as a way to quickly search an endpoint in a way familiar to users of pymatgen without
needing to know the full OPTIMADE specification.</p>
<p>For advanced usage, please see the OPTIMADE documentation at optimade.org and
consider calling the APIs directly.</p>
<p>For convenience, known OPTIMADE endpoints have been given aliases in pymatgen to save
typing the full URL.</p>
<p>To get an up-to-date list aliases, generated from the current list of OPTIMADE providers
at optimade.org, call the refresh_aliases() method or pass refresh_aliases=True when
creating instances of this class.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>aliases_or_resource_urls</strong> – the alias or structure resource URL or a list of</p></li>
<li><p><strong>URLs</strong> (<em>aliases</em><em> or </em><em>resource</em>)</p></li>
<li><p><strong>not</strong> (<em>if providing the resource URL directly it should</em>)</p></li>
<li><p><strong>index</strong> (<em>be an</em>)</p></li>
<li><p><strong>&quot;v1/structures&quot;</strong> (<em>this interface can only currently access the</em>)</p></li>
<li><p><strong>URL</strong> (<em>information from the specified resource</em>)</p></li>
<li><p><strong>refresh_aliases</strong> – if True, use an up-to-date list of providers/aliases from the live</p></li>
<li><p><strong>https</strong> (<em>list</em><em> of </em><em>OPTIMADE providers hosted at</em>) – //providers.optimade.org.</p></li>
<li><p><strong>timeout</strong> – number of seconds before an attempted request is abandoned, a good</p></li>
<li><p><strong>providers</strong> (<em>timeout is useful when querying many</em>)</p></li>
<li><p><strong>offline</strong> (<em>some</em><em> of </em><em>which may be</em>)</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.aliases">
<span class="sig-name descname"><span class="pre">aliases</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'aflow':</span> <span class="pre">'https://aflow.org/API/optimade/',</span> <span class="pre">'alexandria':</span> <span class="pre">'https://alexandria.icams.rub.de/pbe',</span> <span class="pre">'alexandria.pbe':</span> <span class="pre">'https://alexandria.icams.rub.de/pbe',</span> <span class="pre">'alexandria.pbesol':</span> <span class="pre">'https://alexandria.icams.rub.de/pbesol',</span> <span class="pre">'cmr':</span> <span class="pre">'https://cmr-optimade.fysik.dtu.dk',</span> <span class="pre">'cod':</span> <span class="pre">'https://www.crystallography.net/cod/optimade',</span> <span class="pre">'jarvis':</span> <span class="pre">'https://jarvis.nist.gov/optimade/jarvisdft',</span> <span class="pre">'mcloud.2dtopo':</span> <span class="pre">'https://aiida.materialscloud.org/2dtopo/optimade',</span> <span class="pre">'mcloud.curated-cofs':</span> <span class="pre">'https://aiida.materialscloud.org/curated-cofs/optimade',</span> <span class="pre">'mcloud.mc2d':</span> <span class="pre">'https://aiida.materialscloud.org/mc2d/optimade',</span> <span class="pre">'mcloud.mc3d':</span> <span class="pre">'https://aiida.materialscloud.org/mc3d/optimade',</span> <span class="pre">'mcloud.optimade-sample':</span> <span class="pre">'https://aiida.materialscloud.org/optimade-sample/optimade',</span> <span class="pre">'mcloud.pyrene-mofs':</span> <span class="pre">'https://aiida.materialscloud.org/pyrene-mofs/optimade',</span> <span class="pre">'mcloud.scdm':</span> <span class="pre">'https://aiida.materialscloud.org/autowannier/optimade',</span> <span class="pre">'mcloud.stoceriaitf':</span> <span class="pre">'https://aiida.materialscloud.org/stoceriaitf/optimade',</span> <span class="pre">'mcloud.tc-applicability':</span> <span class="pre">'https://aiida.materialscloud.org/tc-applicability/optimade',</span> <span class="pre">'mcloud.tin-antimony-sulfoiodide':</span> <span class="pre">'https://aiida.materialscloud.org/tin-antimony-sulfoiodide/optimade',</span> <span class="pre">'mp':</span> <span class="pre">'https://optimade.materialsproject.org',</span> <span class="pre">'mpdd':</span> <span class="pre">'http://mpddoptimade.phaseslab.org',</span> <span class="pre">'mpds':</span> <span class="pre">'https://api.mpds.io',</span> <span class="pre">'nmd':</span> <span class="pre">'https://nomad-lab.eu/prod/rae/optimade/',</span> <span class="pre">'odbx':</span> <span class="pre">'https://optimade.odbx.science',</span> <span class="pre">'odbx.gnome':</span> <span class="pre">'https://optimade-gnome.odbx.science',</span> <span class="pre">'odbx.odbx_misc':</span> <span class="pre">'https://optimade-misc.odbx.science',</span> <span class="pre">'omdb.omdb_production':</span> <span class="pre">'https://optimade.openmaterialsdb.se',</span> <span class="pre">'oqmd':</span> <span class="pre">'https://oqmd.org/optimade/',</span> <span class="pre">'tcod':</span> <span class="pre">'https://www.crystallography.net/tcod/optimade',</span> <span class="pre">'twodmatpedia':</span> <span class="pre">'http://optimade.2dmatpedia.org'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.aliases" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.describe">
<span class="sig-name descname"><span class="pre">describe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/optimade.py#L187-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.describe" title="Link to this definition"></a></dt>
<dd><p>Human-readable information about the resources being searched by the OptimadeRester.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.get_snls">
<span class="sig-name descname"><span class="pre">get_snls</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_hill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_response_fields</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/optimade.py#L269-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_snls" title="Link to this definition"></a></dt>
<dd><p>Retrieve StructureNL from OPTIMADE providers.</p>
<p>A StructureNL is an object provided by pymatgen which combines Structure with
associated metadata, such as the URL is was downloaded from and any additional namespaced
data.</p>
<p>Not all functionality of OPTIMADE is currently exposed in this convenience method. To
use a custom filter, call get_structures_with_filter().</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>elements</strong> – List of elements</p></li>
<li><p><strong>nelements</strong> – Number of elements, e.g. 4 or [2, 5] for the range &gt;=2 and &lt;=5</p></li>
<li><p><strong>nsites</strong> – Number of sites, e.g. 4 or [2, 5] for the range &gt;=2 and &lt;=5</p></li>
<li><p><strong>chemical_formula_anonymous</strong> – The desired chemical formula in OPTIMADE anonymous formula format</p></li>
<li><p><strong>format</strong> (<em>this is different from the pymatgen</em>)</p></li>
<li><p><strong>&quot;A2BC&quot;</strong><strong>)</strong><strong>.</strong> (<em>e.g. pymatgen &quot;ABC2&quot; should become</em>)</p></li>
<li><p><strong>chemical_formula_hill</strong> – The desired chemical formula in the OPTIMADE take on the Hill formula format.</p></li>
<li><p><strong>Again</strong> (<em>(</em><em>NB.</em>)</p></li>
<li><p><strong>format</strong></p></li>
<li><p><strong>chemical</strong> (<em>as the OPTIMADE version is a reduced</em>)</p></li>
<li><p><strong>ordering.</strong><strong>)</strong> (<em>formula simply using the IUPAC/Hill</em>)</p></li>
<li><p><strong>additional_response_fields</strong> – Any additional fields desired from the OPTIMADE API,</p></li>
<li><p><strong>dictionary.</strong> (<em>these will be stored under the '_optimade' key in each StructureNL.data</em>)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>keyed by that database provider’s id system</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, <a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL">StructureNL</a>]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.get_snls_with_filter">
<span class="sig-name descname"><span class="pre">get_snls_with_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">optimade_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_response_fields</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/optimade.py#L329-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_snls_with_filter" title="Link to this definition"></a></dt>
<dd><p>Get structures satisfying a given OPTIMADE filter.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>optimade_filter</strong> – An OPTIMADE-compliant filter</p></li>
<li><p><strong>additional_response_fields</strong> – Any additional fields desired from the OPTIMADE API,</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>keyed by that database provider’s id system</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, <a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a>]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.get_structures">
<span class="sig-name descname"><span class="pre">get_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_hill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/optimade.py#L233-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_structures" title="Link to this definition"></a></dt>
<dd><p>Retrieve Structures from OPTIMADE providers.</p>
<p>Not all functionality of OPTIMADE is currently exposed in this convenience method. To
use a custom filter, call get_structures_with_filter().</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>elements</strong> – List of elements</p></li>
<li><p><strong>nelements</strong> – Number of elements, e.g. 4 or [2, 5] for the range &gt;=2 and &lt;=5</p></li>
<li><p><strong>nsites</strong> – Number of sites, e.g. 4 or [2, 5] for the range &gt;=2 and &lt;=5</p></li>
<li><p><strong>chemical_formula_anonymous</strong> – The desired chemical formula in OPTIMADE anonymous formula format</p></li>
<li><p><strong>format</strong> (<em>this is different from the pymatgen</em>)</p></li>
<li><p><strong>&quot;A2BC&quot;</strong><strong>)</strong><strong>.</strong> (<em>e.g. pymatgen &quot;ABC2&quot; should become</em>)</p></li>
<li><p><strong>chemical_formula_hill</strong> – The desired chemical formula in the OPTIMADE take on the Hill formula format.</p></li>
<li><p><strong>Again</strong> (<em>(</em><em>NB.</em>)</p></li>
<li><p><strong>format</strong></p></li>
<li><p><strong>chemical</strong> (<em>as the OPTIMADE version is a reduced</em>)</p></li>
<li><p><strong>ordering.</strong><strong>)</strong> (<em>formula simply using the IUPAC/Hill</em>)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>keyed by that database provider’s id system</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, <a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a>]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.get_structures_with_filter">
<span class="sig-name descname"><span class="pre">get_structures_with_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">optimade_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/optimade.py#L312-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_structures_with_filter" title="Link to this definition"></a></dt>
<dd><p>Get structures satisfying a given OPTIMADE filter.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>optimade_filter</strong> – An OPTIMADE-compliant filter</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>keyed by that database provider’s id system</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, <a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a>]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.mandatory_response_fields">
<span class="sig-name descname"><span class="pre">mandatory_response_fields</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('lattice_vectors',</span> <span class="pre">'cartesian_site_positions',</span> <span class="pre">'species',</span> <span class="pre">'species_at_sites')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.mandatory_response_fields" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.refresh_aliases">
<span class="sig-name descname"><span class="pre">refresh_aliases</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">providers_url</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'https://providers.optimade.org/providers.json'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/optimade.py#L595-L613"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.refresh_aliases" title="Link to this definition"></a></dt>
<dd><p>Update available OPTIMADE structure resources based on the current list of OPTIMADE
providers.</p>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Provider</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">base_url</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">homepage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../ext/optimade.py#L30-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
<p>TODO: Import optimade-python-tool’s data structures will make more sense.</p>
<p>Create new instance of Provider(name, base_url, description, homepage, prefix)</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.base_url">
<span class="sig-name descname"><span class="pre">base_url</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.base_url" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 1</p>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.description">
<span class="sig-name descname"><span class="pre">description</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.description" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 2</p>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.homepage">
<span class="sig-name descname"><span class="pre">homepage</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.homepage" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 3</p>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.name">
<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.name" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 0</p>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.prefix">
<span class="sig-name descname"><span class="pre">prefix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.prefix" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 4</p>
</dd></dl>

</dd></dl>

</section>
</section>


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